ACCESSION: MSBNK-LCSB-LU070152
RECORD_TITLE: Troglitazone; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 701
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5240
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5238
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Troglitazone
CH$NAME: 5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₂₇NO₅S
CH$EXACT_MASS: 441.1610
CH$SMILES: CC1=C(O)C(C)=C2CCC(C)(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)OC2=C1C
CH$IUPAC: InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)
CH$LINK: CAS 97322-87-7
CH$LINK: CHEBI 9753
CH$LINK: KEGG D00395
CH$LINK: PUBCHEM CID:5591
CH$LINK: INCHIKEY GXPHKUHSUJUWKP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5389

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.741 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 357.026
MS$FOCUSED_ION: PRECURSOR_M/Z 440.1537
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9757565.099609
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-0005-1507900000-2b5596dd4fc59ea56412
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.9602 HO4S- 1 96.9601 0.91
  114.9734 C3HNO2S- 1 114.9733 0.16
  115.9813 C3H2NO2S- 1 115.9812 1.51
  119.0501 C8H7O- 1 119.0502 -0.9
  137.0068 C7H5OS- 1 137.0067 0.9
  145.0296 C9H5O2- 1 145.0295 0.33
  150.0144 C8H6OS- 1 150.0145 -0.46
  151.0224 C8H7OS- 1 151.0223 0.57
  162.0563 C9H8NO2- 2 162.0561 1.82
  163.0766 C10H11O2- 1 163.0765 0.88
  167.0017 C4H7O5S- 2 167.002 -1.47
  178.0094 C9H6O2S- 1 178.0094 0.11
  179.0173 C9H7O2S- 1 179.0172 0.38
  193.0202 C9H7NO2S- 2 193.0203 -0.28
  221.0159 C10H7NO3S- 1 221.0152 2.89
  369.1529 C22H25O3S- 2 369.153 -0.35
  397.148 C23H25O4S- 1 397.1479 0.21
  440.1539 C24H26NO5S- 1 440.1537 0.33
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  96.9602 76745.8 121
  114.9734 38442.3 60
  115.9813 8476.7 13
  119.0501 12196.8 19
  137.0068 5306.4 8
  145.0296 113725.9 180
  150.0144 42348.9 67
  151.0224 35464.3 56
  162.0563 5711.7 9
  163.0766 8939.1 14
  167.0017 2705.2 4
  178.0094 58510.9 92
  179.0173 60435.5 95
  193.0202 4327.1 6
  221.0159 2718.8 4
  369.1529 63221.5 100
  397.148 452140.8 717
  440.1539 629618.9 999
//